4-(1,2-dimethylbenzimidazol-5-yl)pyrimidine-2-carbaldehyde

C14H12N4O — CID 116900267

IUPAC4-(1,2-dimethylbenzimidazol-5-yl)pyrimidine-2-carbaldehyde
SMILESCc1nc2cc(-c3ccnc(C=O)n3)ccc2n1C
InChIInChI=1S/C14H12N4O/c1-9-16-12-7-10(3-4-13(12)18(9)2)11-5-6-15-14(8-19)17-11/h3-8H,1-2H3
InChIKeyBKORWOJKJNQQQD-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.15
Rot. Bonds2

About 4-(1,2-dimethylbenzimidazol-5-yl)pyrimidine-2-carbaldehyde

4-(1,2-dimethylbenzimidazol-5-yl)pyrimidine-2-carbaldehyde (PubChem CID 116900267) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 4-(1,2-dimethylbenzimidazol-5-yl)pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-(1,2-dimethylbenzimidazol-5-yl)pyrimidine-2-carbaldehyde
PubChem CID116900267
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name4-(1,2-dimethylbenzimidazol-5-yl)pyrimidine-2-carbaldehyde
SMILESCc1nc2cc(-c3ccnc(C=O)n3)ccc2n1C
InChIInChI=1S/C14H12N4O/c1-9-16-12-7-10(3-4-13(12)18(9)2)11-5-6-15-14(8-19)17-11/h3-8H,1-2H3
InChIKeyBKORWOJKJNQQQD-UHFFFAOYSA-N
XLogP2.15
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dimethylbenzimidazol-5-yl)pyrimidine-2-carbaldehyde?
The IUPAC name of 4-(1,2-dimethylbenzimidazol-5-yl)pyrimidine-2-carbaldehyde (CID 116900267) is 4-(1,2-dimethylbenzimidazol-5-yl)pyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-(1,2-dimethylbenzimidazol-5-yl)pyrimidine-2-carbaldehyde?
The canonical SMILES for 4-(1,2-dimethylbenzimidazol-5-yl)pyrimidine-2-carbaldehyde is Cc1nc2cc(-c3ccnc(C=O)n3)ccc2n1C.
What is the InChIKey of 4-(1,2-dimethylbenzimidazol-5-yl)pyrimidine-2-carbaldehyde?
The InChIKey is BKORWOJKJNQQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c1-9-16-12-7-10(3-4-13(12)18(9)2)11-5-6-15-14(8-19)17-11/h3-8H,1-2H3.
What are the key properties of 4-(1,2-dimethylbenzimidazol-5-yl)pyrimidine-2-carbaldehyde?
4-(1,2-dimethylbenzimidazol-5-yl)pyrimidine-2-carbaldehyde has a molecular weight of 252.28 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dimethylbenzimidazol-5-yl)pyrimidine-2-carbaldehyde is sourced from PubChem (CID 116900267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).